Fig. 43.

a Plot showing the absolute incremental variation (from the initial conformations obtained from molecular docking) of the half-sum of distances calculated from the centres of mass of residues W286 and Y341, and the centroid of the coumarin ring of inhibitor C43 over 5 ns MD simulations. b A representative sandwich-like binding conformation of C43 taken after 5 ns MD simulations [52]